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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Thu Jun 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Using Genetic Algorithm to Estimate the Parameters of the Gumbel Distribution Function by Simulation
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In this research, the focus was on estimating the parameters on (min- Gumbel distribution), using the maximum likelihood method and the Bayes method. The genetic algorithmmethod was employed in estimating the parameters of the maximum likelihood method as well as  the Bayes method. The comparison was made using the mean error squares (MSE), where the best  estimator  is the one who has the least mean squared error. It was noted that the best estimator was (BLG_GE).

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Publication Date
Mon Sep 01 2014
Journal Name
Al-khwarizmi Engineering Journal
Experimental Performance of a Finned-tube Silica Gel Adsorption Chiller for Air-Conditioning Application
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This work presents the construction of a test apparatus for air-conditioning application that is flexible in changing a scaled down adsorbent bed modules. To improve the heat and mass transfer performance of the adsorbent bed, a finned-tube of the adsorbent bed heat exchanger was used. The results show that the specific cooling power (SCP) and the coefficient of performance (COP) are 163 W/kg and 0.16, respectively, when the cycle time is 40 min, the hot water temperature is 90oC, the cooling water temperature is 30oC and the evaporative water temperature is 11.4oC.

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Publication Date
Mon Sep 30 2024
Journal Name
Nuclear Physics And Atomic Energy
Relativistic mean field analysis of triaxial deformation for nuclei near the neutron drip line
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The present study focuses on the deformation of neutron-rich nuclei near the neutron drip line. The nuclei of interest include 28O, 42Si, 58Ca, 80Ni, 100Kr, 122Ru, 152Ba, 166Sm, and 176Er. The relativistic Hartree - Bogoliubov (RHB) approach with effective density-dependent point coupling is utilized to investigate the triaxial deformation, and Skyrme - Hartree - Fock + Bardeen - Cooper - Schrieffer is used to analyze the axial deformation. The study aimed to understand the interplay between nuclear forces, particle interactions, and shell structure to gain insights into the unique behavior of neutron-rich nuclei. Despite these nuclei containing magic numbers, their shapes are still affected by the nucleons' collective behavior and

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Publication Date
Wed Jul 13 2016
Journal Name
International Journal Of Mathematics Trends And Technology
Designed Algorithms for Compute the Tenser Product of Representation for the Special Linear Groups
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The main objective of this paper is to designed algorithms and implemented in the construction of the main program designated for the determination the tenser product of representation for the special linear group.

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Publication Date
Wed Mar 01 2023
Journal Name
Accounting And Financial Sciences Journal
The Extent to which the Quality of Accounting Information Systems Contributes to Reducing Material
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This research dealt with shedding light on the nature of material misrepresentations, in addition to knowing the extent to which the quality of accounting information systems contributes to reducing material misrepresentations On the theoretical side, a number of sources were relied upon in dealing with the research problem and presentation of the topic, while in the practical side, it was relied on the questionnaire form, where the research sample was (accountants and auditors), where 50 forms were distributed and 50 were received, and the data was analyzed and hypotheses tested through the program Statistical spss to show the relationship between the variables. The research reached a number of conclusions, the most important of which is t

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Publication Date
Sun Jun 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Estimation the reliability function of multi state system by using Direct Partial Logic Derivative
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In this research is estimated the function of reliability dynamic of multi state systems  and their compounds and for three types of systems (serial, parallel, 2-out-of-3) and about two states (Failure and repair) depending on calculating the structur function allow to describing the behavior of

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Crossref
Publication Date
Fri Dec 31 2021
Journal Name
Iraqi Journal Of Laser
The influence of no-core fibre length on the sensitivity Optical fibre Humidity sensor
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Abstract: Reflection optical fibre Humidity sensor is presented in this work, which is based on no core fibre prepared by splicing a segment of no core fibre (NCF) at different lengths 1-6 cm with fixed diameter 125 µm and a single mode fibre (SMF). The range of humidity inside the chamber is controlled from 30% to 90% RH at temperature ~ 30 °С. The experimental result shows that the resonant wavelength dip shift decreases linearly with an increment of RH% and the sensitivity of the sensor increased linearly with an increasing in the length of NCF. However, a high sensitivity 716.07pm/RH% is obtained at length 5cm with good stability and reputability.  Furthermore, the sensor is shif

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Publication Date
Thu Sep 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Simulation the Radiation Zone of Al-Mussaib Power Plant by using Monte Carlo Method
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Solution of Nonlinear High Order Multi-Point Boundary Value Problems By Semi-Analytic Technique
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In this paper, we present new algorithm for the solution of the nonlinear high order multi-point boundary value problem with suitable multi boundary conditions. The algorithm is based on the semi-analytic technique and the solutions are calculated in the form of a rapid convergent series. It is observed that the method gives more realistic series solution that converges very rapidly in physical problems. Illustrative examples are provided to demonstrate the efficiency and simplicity of the proposed method in solving this type of multi- point boundary value problems.

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Publication Date
Wed Jun 30 2010
Journal Name
Al-kindy College Medical Journal
Effect of Very Early Atorvastatin Initiation for Acute Myocardial Infarction on Creatine Kinase release
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Background : It has been suggested that pretreatment with a statin agent prior to
myocardial infarction limits myocardial
creatine kinase release, and thus may act to
limit myocardial infarct size in humans.
Objective : To examine the effect of very
early statin initiation for acute myocardial
infarction (AMI), to the extent of
myonecrosis as manifested by peak serum
creatine kinase levels.
Methods : Patients with AMI admitted to AlKindy teaching hospital cardiac care unit
from 1st February 2007 to 28th February
2008, who fulfilled the inclusion criteria
cited in the present study, were randomly
assigned into two study groups. The statin
group patients have received a single oral
dose of 40 mg

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